# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 19:48:17 2020
#   Inital geometry file: a 319 line input string
#   Ligand name: (2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis{2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)amino]-5-oxopentanoic acid} (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCCCCNC(=O)CC[C@H](NC(=O)c4ccc(cc4)N(C)Cc5cnc6nc(N)nc(N)c6n5)C(O)=O)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 2MX  2MX  '(2S,2'S)-5,5'-(nonane-1,9-diyldiimino)bis{2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)amino]-5-oxopentanoic acid} (non-preferred name)'  ligand  135  75  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2MX
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 2MX  C     C  C      0   0.412  -11.8251  -4.4061  -0.4325
 2MX  N     N  NH1    0  -0.643  -11.6489  -1.9834  -1.0245
 2MX  OXT   O  OC     0  -0.617  -11.3252  -5.5408  -0.5672
 2MX  N1    N  N      0  -0.510  -16.2961   3.3497   4.5984
 2MX  C2    C  C      0   0.548  -16.9358   2.2203   4.8670
 2MX  N2    N  NH2    0  -0.815  -17.2774   1.9908   6.1432
 2MX  N3    N  N      0  -0.502  -17.3044   1.2563   3.9922
 2MX  C4    C  C      0   0.483  -17.0167   1.4418   2.7241
 2MX  N4    N  NH2    0  -0.804  -17.3455   0.5318   1.8147
 2MX  N5    N  N      0  -0.374  -16.0550   2.8378   1.0136
 2MX  C6    C  CR6    0   0.161  -15.4225   3.9377   0.6944
 2MX  C7    C  CR16   0  -0.088  -15.0676   4.8612   1.7031
 2MX  N8    N  N      0  -0.390  -15.3436   4.6872   2.9696
 2MX  C9    C  CH2    0  -0.419  -15.0896   4.2041  -0.7549
 2MX  CA    C  CH1    0  -0.189  -10.9421  -3.2403  -0.9527
 2MX  CB    C  CH2    0  -0.461   -9.7097  -3.0789  -0.0642
 2MX  CD    C  C      0   0.557   -7.5248  -1.8846   0.3188
 2MX  CG    C  CH2    0  -0.563   -8.7129  -2.0574  -0.6022
 2MX  N10   N  NT     0  -0.488  -15.4933   3.1495  -1.6432
 2MX  C4A   C  CR6    0   0.014  -16.3360   2.6400   2.3004
 2MX  C8A   C  CR6    0   0.384  -15.9972   3.5548   3.3091
 2MX  CAA   C  CH3    0  -0.545  -16.8645   3.1723  -2.1037
 2MX  CAB   C  CH3    0  -0.544   18.0573  -1.6574  -0.9570
 2MX  OAH   O  O      0  -0.512    7.3940   0.4738   0.3206
 2MX  OAK   O  O      0  -0.508  -12.8174  -2.5181  -2.8796
 2MX  OAL   O  O      0  -0.507   12.2438   0.1796  -4.4745
 2MX  CAO   C  CR16   0  -0.282  -12.8336   0.6463  -1.1324
 2MX  CAP   C  CR16   0  -0.260  -14.5636  -0.3185  -2.4526
 2MX  CAQ   C  CR16   0  -0.260   14.6485  -0.3669  -3.0403
 2MX  CAR   C  CR16   0  -0.281   13.2512  -1.0417  -1.2347
 2MX  CAS   C  CR16   0  -0.326  -13.5392   1.8296  -1.0529
 2MX  CAT   C  CR16   0  -0.349  -15.2901   0.8531  -2.3716
 2MX  CAU   C  CR16   0  -0.350   15.7568  -0.8515  -2.3744
 2MX  CAV   C  CR16   0  -0.325   14.3453  -1.5506  -0.5640
 2MX  CAX   C  CR16   0  -0.088   16.5019  -1.7333   3.2752
 2MX  CAY   C  CH2    0  -0.413   -0.0534  -1.3380   0.1125
 2MX  CAZ   C  CH2    0  -0.413   -1.3645  -1.4896  -0.6481
 2MX  CBA   C  CH2    0  -0.413    1.1705  -1.3000  -0.7942
 2MX  CBB   C  CH2    0  -0.416   -2.5805  -1.5163   0.2695
 2MX  CBC   C  CH2    0  -0.419    2.4749  -1.1489  -0.0221
 2MX  CBD   C  CH2    0  -0.475   -3.8942  -1.6754  -0.4842
 2MX  CBE   C  CH2    0  -0.457    3.7001  -1.0883  -0.9250
 2MX  CBF   C  CH2    0  -0.234   -5.0860  -1.6954   0.4592
 2MX  CBG   C  CH2    0  -0.245    4.9848  -0.9335  -0.1255
 2MX  CBI   C  CH2    0  -0.562    8.3515  -0.2475  -1.7520
 2MX  CBK   C  CH2    0  -0.465    8.8466   1.1430  -2.1405
 2MX  CBM   C  CH2    0  -0.418   16.6312  -2.5021   0.8536
 2MX  NBO   N  N      0  -0.390   16.4444  -0.8331   4.2220
 2MX  NBQ   N  N      0  -0.502   16.4379   3.0824   3.0693
 2MX  NBS   N  N      0  -0.510   16.3822   1.4082   4.7899
 2MX  NBU   N  N      0  -0.374   16.5828  -0.1622   1.5238
 2MX  NBW   N  NH1    0  -0.640    6.1398  -0.8636  -0.9947
 2MX  NBY   N  NH1    0  -0.641   11.1401   0.4556  -2.5260
 2MX  CCA   C  C      0   0.548    7.2563  -0.1762  -0.7097
 2MX  CCC   C  C      0   0.412   10.3314   2.5662  -3.5930
 2MX  CCD   C  C      0   0.535  -12.5903  -1.7435  -1.9555
 2MX  CCE   C  C      0   0.531   12.2175   0.0989  -3.2507
 2MX  CCG   C  CR6    0   0.548   16.3814   2.6600   4.3534
 2MX  CCI   C  CR6    0   0.484   16.5047   2.1679   2.1288
 2MX  CCK   C  CR6    0   0.160   16.5718  -1.4150   1.9004
 2MX  CCL   C  CR6    0  -0.084  -13.3266  -0.4583  -1.8280
 2MX  CCM   C  CR6    0  -0.083   13.3731  -0.4368  -2.4859
 2MX  CCN   C  CR6    0   0.410  -14.7933   1.9721  -1.6766
 2MX  CCO   C  CR6    0   0.410   15.6374  -1.4756  -1.1179
 2MX  CCQ   C  CR66   0   0.384   16.4468   0.4634   3.8428
 2MX  CCS   C  CR66   0   0.013   16.5166   0.7681   2.4747
 2MX  CCU   C  CH1    0  -0.185   10.0091   1.1192  -3.1315
 2MX  NCW   N  NT     0  -0.488   16.7331  -2.0089  -0.4912
 2MX  OE1   O  O      0  -0.513   -7.6571  -1.7498   1.5303
 2MX  NE2   N  NH1    0  -0.645   -6.3227  -1.8729  -0.2736
 2MX  O     O  O     -1  -0.596  -12.9155  -4.1183   0.0873
 2MX  HN    H  HNH1   0   0.389  -11.6936  -1.4476  -0.1720
 2MX  HN2   H  HNH2   0   0.399  -16.9640   2.6124   6.8673
 2MX  HN2A  H  HNH2   0   0.399  -17.6711   1.1060   6.4082
 2MX  HN4   H  HNH2   0   0.408  -17.8207  -0.3141   2.0792
 2MX  HN4A  H  HNH2   0   0.409  -17.1050   0.6745   0.8481
 2MX  H7    H  HCR6   0   0.277  -14.5389   5.7709   1.4336
 2MX  H9    H  HCH2   0   0.295  -15.5805   5.1271  -1.0707
 2MX  H9A   H  HCH2   0   0.280  -14.0206   4.4085  -0.8573
 2MX  HA    H  HCH1   0   0.234  -10.6062  -3.4980  -1.9608
 2MX  HB    H  HCH2   0   0.233  -10.0206  -2.7981   0.9462
 2MX  HBA   H  HCH2   0   0.248   -9.2243  -4.0525   0.0174
 2MX  HG    H  HCH2   0   0.247   -8.3930  -2.3450  -1.6068
 2MX  HGA   H  HCH2   0   0.263   -9.1922  -1.0788  -0.7010
 2MX  HAA   H  HCH3   0   0.244  -16.9331   2.9374  -3.1670
 2MX  HAAA  H  HCH3   0   0.233  -17.5051   2.4757  -1.5547
 2MX  HAAB  H  HCH3   0   0.259  -17.2657   4.1734  -1.9682
 2MX  HAB   H  HCH3   0   0.245   18.2262  -1.9956  -1.9801
 2MX  HABA  H  HCH3   0   0.233   18.2419  -0.5798  -0.9159
 2MX  HABB  H  HCH3   0   0.259   18.7966  -2.1512  -0.3315
 2MX  HNAD  H  HNH2   0   0.400   16.3733   4.5973   4.9934
 2MX  HNAA  H  HNH2   0   0.399   16.3316   3.4111   6.2484
 2MX  HNAF  H  HNH2   0   0.408   16.5406   3.4824   0.5744
 2MX  HNAB  H  HNH2   0   0.409   16.5978   1.8056   0.1360
 2MX  HAO   H  HCR6   0   0.248  -11.8636   0.6097  -0.6513
 2MX  HAP   H  HCR6   0   0.249  -14.9800  -1.1487  -3.0084
 2MX  HAQ   H  HCR6   0   0.249   14.7878   0.0901  -4.0117
 2MX  HAR   H  HCR6   0   0.248   12.2799  -1.1474  -0.7662
 2MX  HAS   H  HCR6   0   0.262  -13.0945   2.6422  -0.4971
 2MX  HAT   H  HCR6   0   0.265  -16.2525   0.8915  -2.8615
 2MX  HAU   H  HCR6   0   0.265   16.7212  -0.7476  -2.8504
 2MX  HAV   H  HCR6   0   0.261   14.1743  -2.0055   0.4013
 2MX  HAY   H  HCH2   0   0.209   -0.0860  -0.4221   0.7132
 2MX  HAYA  H  HCH2   0   0.209    0.0502  -2.1636   0.8253
 2MX  HAZ   H  HCH2   0   0.210   -1.4684  -0.6672  -1.3642
 2MX  HAZA  H  HCH2   0   0.210   -1.3374  -2.4093  -1.2430
 2MX  HBAA  H  HCH2   0   0.210    1.2065  -2.2145  -1.3967
 2MX  HBAB  H  HCH2   0   0.210    1.0697  -0.4720  -1.5045
 2MX  HBB   H  HCH2   0   0.215   -2.4724  -2.3353   0.9886
 2MX  HBBA  H  HCH2   0   0.215   -2.6080  -0.5940   0.8599
 2MX  HBC   H  HCH2   0   0.214    2.4312  -0.2410   0.5895
 2MX  HBCA  H  HCH2   0   0.215    2.5805  -1.9831   0.6799
 2MX  HBD   H  HCH2   0   0.229   -4.0084  -0.8564  -1.2018
 2MX  HBDA  H  HCH2   0   0.228   -3.8732  -2.6029  -1.0662
 2MX  HBE   H  HCH2   0   0.224    3.7502  -1.9977  -1.5337
 2MX  HBEA  H  HCH2   0   0.227    3.6046  -0.2502  -1.6217
 2MX  HBF   H  HCH2   0   0.228   -4.9649  -2.5034   1.1869
 2MX  HBFA  H  HCH2   0   0.229   -5.1214  -0.7617   1.0279
 2MX  HBG   H  HCH2   0   0.237    4.9444  -0.0196   0.4679
 2MX  HBI   H  HCH2   0   0.247    8.0156  -0.7836  -2.6431
 2MX  HBIA  H  HCH2   0   0.262    9.1700  -0.8344  -1.3257
 2MX  HBK   H  HCH2   0   0.249    8.0290   1.7042  -2.5950
 2MX  HBKA  H  HCH2   0   0.234    9.1461   1.6931  -1.2435
 2MX  HBM   H  HCH2   0   0.294   17.4923  -3.1447   1.0505
 2MX  HBMA  H  HCH2   0   0.281   15.7633  -3.1592   0.9564
 2MX  HNBY  H  HNH1   0   0.388   11.2828   0.6239  -1.5423
 2MX  HCU   H  HCH1   0   0.232    9.7050   0.5426  -4.0095
 2MX  HNE2  H  HNH1   0   0.399   -6.2688  -2.0037  -1.2706
 2MX  H61   H  HCH2   0   0.228    5.0849  -1.7657   0.5802
 2MX  H62   H  HNH1   0   0.397    6.1214  -1.4159  -1.8372
 2MX  OAN   O  O      0  -0.598   11.3540   3.1015  -3.1347
 2MX  NAD   N  NH2    0  -0.815   16.3022   3.6348   5.2699
 2MX  NAF   N  NH2    0  -0.804   16.5596   2.5149   0.8484
 2MX  OAJ   O  OC    -1  -0.617    9.4928   3.0688  -4.3672
 2MX  HAX   H  HCR6   0   0.277   16.4965  -2.7746   3.5842

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 2MX  C    OXT   deloc     1.247  0.020  1.247
 2MX  N    HN    single    0.890  0.020  1.040
 2MX  N1   C2    aromatic  1.325  0.020  1.325
 2MX  C2   N2    single    1.341  0.020  1.341
 2MX  C2   N3    aromatic  1.353  0.020  1.353
 2MX  N2   HN2   single    0.860  0.020  1.020
 2MX  N2   HN2A  single    0.860  0.020  1.020
 2MX  C4   N3    aromatic  1.314  0.020  1.314
 2MX  C4   N4    single    1.328  0.020  1.328
 2MX  N4   HN4   single    0.860  0.020  1.020
 2MX  N4   HN4A  single    0.860  0.020  1.020
 2MX  N5   C4A   aromatic  1.332  0.020  1.332
 2MX  C6   N5    aromatic  1.308  0.020  1.308
 2MX  C7   C6    aromatic  1.413  0.020  1.413
 2MX  C7   N8    aromatic  1.308  0.020  1.308
 2MX  C7   H7    single    0.930  0.020  1.080
 2MX  N8   C8A   aromatic  1.351  0.020  1.351
 2MX  C9   C6    single    1.511  0.020  1.511
 2MX  C9   H9    single    0.970  0.020  1.090
 2MX  C9   H9A   single    0.970  0.020  1.090
 2MX  CA   C     single    1.552  0.020  1.552
 2MX  CA   N     single    1.444  0.020  1.444
 2MX  CA   HA    single    0.970  0.020  1.090
 2MX  CB   CA    single    1.528  0.020  1.528
 2MX  CB   HB    single    0.970  0.020  1.090
 2MX  CB   HBA   single    0.970  0.020  1.090
 2MX  CD   CG    single    1.513  0.020  1.513
 2MX  CG   CB    single    1.525  0.020  1.525
 2MX  CG   HG    single    0.970  0.020  1.090
 2MX  CG   HGA   single    0.970  0.020  1.090
 2MX  N10  C9    single    1.437  0.020  1.437
 2MX  C4A  C4    aromatic  1.442  0.020  1.442
 2MX  C8A  N1    aromatic  1.339  0.020  1.339
 2MX  C8A  C4A   aromatic  1.403  0.020  1.403
 2MX  CAA  N10   single    1.447  0.020  1.447
 2MX  CAA  HAA   single    0.970  0.020  1.090
 2MX  CAA  HAAA  single    0.970  0.020  1.090
 2MX  CAA  HAAB  single    0.970  0.020  1.090
 2MX  CAB  HAB   single    0.970  0.020  1.090
 2MX  CAB  HABA  single    0.970  0.020  1.090
 2MX  CAB  HABB  single    0.970  0.020  1.090
 2MX  NAD  CCG   single    1.340  0.020  1.340
 2MX  NAD  HNAD  single    0.860  0.020  1.020
 2MX  NAD  HNAA  single    0.860  0.020  1.020
 2MX  NAF  CCI   single    1.328  0.020  1.328
 2MX  NAF  HNAF  single    0.860  0.020  1.020
 2MX  NAF  HNAB  single    0.860  0.020  1.020
 2MX  OAH  CCA   double    1.226  0.020  1.226
 2MX  OAJ  CCC   deloc     1.247  0.020  1.247
 2MX  OAK  CCD   double    1.227  0.020  1.227
 2MX  OAN  CCC   deloc     1.242  0.020  1.242
 2MX  CAO  CAS   aromatic  1.380  0.020  1.380
 2MX  CAO  HAO   single    0.930  0.020  1.080
 2MX  CAP  CCL   aromatic  1.393  0.020  1.393
 2MX  CAP  CAT   aromatic  1.381  0.020  1.381
 2MX  CAP  HAP   single    0.930  0.020  1.080
 2MX  CAQ  CCM   aromatic  1.392  0.020  1.392
 2MX  CAQ  HAQ   single    0.930  0.020  1.080
 2MX  CAR  HAR   single    0.930  0.020  1.080
 2MX  CAS  HAS   single    0.930  0.020  1.080
 2MX  CAT  CCN   aromatic  1.408  0.020  1.408
 2MX  CAT  HAT   single    0.930  0.020  1.080
 2MX  CAU  CAQ   aromatic  1.381  0.020  1.381
 2MX  CAU  CCO   aromatic  1.408  0.020  1.408
 2MX  CAU  HAU   single    0.930  0.020  1.080
 2MX  CAV  CAR   aromatic  1.381  0.020  1.381
 2MX  CAV  HAV   single    0.930  0.020  1.080
 2MX  CAX  HAX   single    0.930  0.020  1.080
 2MX  CAY  CAZ   single    1.523  0.020  1.523
 2MX  CAY  HAY   single    0.970  0.020  1.090
 2MX  CAY  HAYA  single    0.970  0.020  1.090
 2MX  CAZ  CBB   single    1.524  0.020  1.524
 2MX  CAZ  HAZ   single    0.970  0.020  1.090
 2MX  CAZ  HAZA  single    0.970  0.020  1.090
 2MX  CBA  CAY   single    1.524  0.020  1.524
 2MX  CBA  HBAA  single    0.970  0.020  1.090
 2MX  CBA  HBAB  single    0.970  0.020  1.090
 2MX  CBB  CBD   single    1.523  0.020  1.523
 2MX  CBB  HBB   single    0.970  0.020  1.090
 2MX  CBB  HBBA  single    0.970  0.020  1.090
 2MX  CBC  CBA   single    1.523  0.020  1.523
 2MX  CBC  HBC   single    0.970  0.020  1.090
 2MX  CBC  HBCA  single    0.970  0.020  1.090
 2MX  CBD  CBF   single    1.520  0.020  1.520
 2MX  CBD  HBD   single    0.970  0.020  1.090
 2MX  CBD  HBDA  single    0.970  0.020  1.090
 2MX  CBE  CBC   single    1.523  0.020  1.523
 2MX  CBE  CBG   single    1.521  0.020  1.521
 2MX  CBE  HBE   single    0.970  0.020  1.090
 2MX  CBE  HBEA  single    0.970  0.020  1.090
 2MX  CBF  NE2   single    1.448  0.020  1.448
 2MX  CBF  HBF   single    0.970  0.020  1.090
 2MX  CBF  HBFA  single    0.970  0.020  1.090
 2MX  CBG  HBG   single    0.970  0.020  1.090
 2MX  CBI  CCA   single    1.514  0.020  1.514
 2MX  CBI  HBI   single    0.970  0.020  1.090
 2MX  CBI  HBIA  single    0.970  0.020  1.090
 2MX  CBK  CBI   single    1.526  0.020  1.526
 2MX  CBK  HBK   single    0.970  0.020  1.090
 2MX  CBK  HBKA  single    0.970  0.020  1.090
 2MX  CBM  CCK   single    1.510  0.020  1.510
 2MX  CBM  NCW   single    1.436  0.020  1.436
 2MX  CBM  HBM   single    0.970  0.020  1.090
 2MX  CBM  HBMA  single    0.970  0.020  1.090
 2MX  NBO  CAX   aromatic  1.308  0.020  1.308
 2MX  NBQ  CCG   aromatic  1.353  0.020  1.353
 2MX  NBS  CCQ   aromatic  1.339  0.020  1.339
 2MX  NBU  CCK   aromatic  1.308  0.020  1.308
 2MX  NBW  CBG   single    1.447  0.020  1.447
 2MX  NBY  CCE   single    1.347  0.020  1.347
 2MX  NBY  HNBY  single    0.890  0.020  1.040
 2MX  CCA  NBW   single    1.342  0.020  1.342
 2MX  CCC  CCU   single    1.553  0.020  1.553
 2MX  CCD  N     single    1.346  0.020  1.346
 2MX  CCD  CCL   single    1.487  0.020  1.487
 2MX  CCE  OAL   double    1.227  0.020  1.227
 2MX  CCG  NBS   aromatic  1.326  0.020  1.326
 2MX  CCI  NBQ   aromatic  1.314  0.020  1.314
 2MX  CCI  CCS   aromatic  1.442  0.020  1.442
 2MX  CCK  CAX   aromatic  1.413  0.020  1.413
 2MX  CCL  CAO   aromatic  1.395  0.020  1.395
 2MX  CCM  CAR   aromatic  1.395  0.020  1.395
 2MX  CCM  CCE   single    1.486  0.020  1.486
 2MX  CCN  N10   single    1.370  0.020  1.370
 2MX  CCN  CAS   aromatic  1.408  0.020  1.408
 2MX  CCO  CAV   aromatic  1.408  0.020  1.408
 2MX  CCQ  NBO   aromatic  1.351  0.020  1.351
 2MX  CCS  NBU   aromatic  1.332  0.020  1.332
 2MX  CCS  CCQ   aromatic  1.403  0.020  1.403
 2MX  CCU  CBK   single    1.528  0.020  1.528
 2MX  CCU  NBY   single    1.444  0.020  1.444
 2MX  CCU  HCU   single    0.970  0.020  1.090
 2MX  NCW  CAB   single    1.447  0.020  1.447
 2MX  NCW  CCO   single    1.370  0.020  1.370
 2MX  OE1  CD    double    1.226  0.020  1.226
 2MX  NE2  CD    single    1.340  0.020  1.340
 2MX  NE2  HNE2  single    0.860  0.020  1.020
 2MX  O    C     deloc     1.242  0.020  1.242
 2MX  CBG  H61   single    0.970  0.020  1.090
 2MX  NBW  H62   single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 2MX  O     C    CA    117.76  3.000
 2MX  O     C    OXT   127.45  3.000
 2MX  CA    C    OXT   114.78  3.000
 2MX  HN    N    CCD   117.34  3.000
 2MX  CCD   N    CA    122.15  3.000
 2MX  HN    N    CA    116.26  3.000
 2MX  C8A   N1   C2    115.68  3.000
 2MX  N3    C2   N2    115.09  3.000
 2MX  N3    C2   N1    127.41  3.000
 2MX  N2    C2   N1    117.50  3.000
 2MX  HN2A  N2   HN2   118.52  3.000
 2MX  HN2A  N2   C2    120.12  3.000
 2MX  HN2   N2   C2    120.05  3.000
 2MX  C4    N3   C2    117.64  3.000
 2MX  C4A   C4   N4    119.03  3.000
 2MX  C4A   C4   N3    120.30  3.000
 2MX  N4    C4   N3    120.68  3.000
 2MX  HN4A  N4   HN4   119.01  3.000
 2MX  HN4A  N4   C4    120.10  3.000
 2MX  HN4   N4   C4    120.89  3.000
 2MX  C4A   N5   C6    117.55  3.000
 2MX  C9    C6   C7    120.95  3.000
 2MX  C9    C6   N5    119.26  3.000
 2MX  C7    C6   N5    119.79  3.000
 2MX  H7    C7   N8    117.03  3.000
 2MX  H7    C7   C6    119.51  3.000
 2MX  N8    C7   C6    123.46  3.000
 2MX  C8A   N8   C7    117.19  3.000
 2MX  H9A   C9   H9    104.74  3.000
 2MX  H9A   C9   N10   110.74  3.000
 2MX  H9    C9   N10   108.38  3.000
 2MX  N10   C9   C6    113.69  3.000
 2MX  H9A   C9   C6    109.77  3.000
 2MX  H9    C9   C6    109.11  3.000
 2MX  HA    CA   CB    108.26  3.000
 2MX  CB    CA   N     109.38  3.000
 2MX  HA    CA   N     108.05  3.000
 2MX  CB    CA   C     110.08  3.000
 2MX  HA    CA   C     107.86  3.000
 2MX  N     CA   C     113.08  3.000
 2MX  HBA   CB   HB    106.64  3.000
 2MX  HBA   CB   CG    109.47  3.000
 2MX  HB    CB   CG    109.86  3.000
 2MX  CG    CB   CA    113.13  3.000
 2MX  HBA   CB   CA    107.94  3.000
 2MX  HB    CB   CA    109.57  3.000
 2MX  NE2   CD   OE1   122.18  3.000
 2MX  NE2   CD   CG    115.86  3.000
 2MX  OE1   CD   CG    121.95  3.000
 2MX  HGA   CG   HG    106.30  3.000
 2MX  HGA   CG   CD    107.27  3.000
 2MX  HG    CG   CD    111.08  3.000
 2MX  HGA   CG   CB    110.15  3.000
 2MX  HG    CG   CB    109.83  3.000
 2MX  CD    CG   CB    112.02  3.000
 2MX  CCN   N10  CAA   119.35  3.000
 2MX  CCN   N10  C9    120.15  3.000
 2MX  CAA   N10  C9    116.84  3.000
 2MX  C8A   C4A  N5    123.14  3.000
 2MX  C8A   C4A  C4    116.40  3.000
 2MX  N5    C4A  C4    120.46  3.000
 2MX  C4A   C8A  N8    118.86  3.000
 2MX  C4A   C8A  N1    122.56  3.000
 2MX  N8    C8A  N1    118.57  3.000
 2MX  HAAB  CAA  HAAA  107.92  3.000
 2MX  HAAB  CAA  HAA   107.25  3.000
 2MX  HAAA  CAA  HAA   108.37  3.000
 2MX  HAAB  CAA  N10   108.95  3.000
 2MX  HAAA  CAA  N10   112.65  3.000
 2MX  HAA   CAA  N10   111.49  3.000
 2MX  HABB  CAB  HABA  108.12  3.000
 2MX  HABB  CAB  HAB   107.07  3.000
 2MX  HABA  CAB  HAB   108.33  3.000
 2MX  HABB  CAB  NCW   109.08  3.000
 2MX  HABA  CAB  NCW   112.43  3.000
 2MX  HAB   CAB  NCW   111.61  3.000
 2MX  HAO   CAO  CCL   120.73  3.000
 2MX  CCL   CAO  CAS   121.79  3.000
 2MX  HAO   CAO  CAS   117.46  3.000
 2MX  HAP   CAP  CCL   119.66  3.000
 2MX  HAP   CAP  CAT   118.59  3.000
 2MX  CCL   CAP  CAT   121.74  3.000
 2MX  HAQ   CAQ  CCM   119.75  3.000
 2MX  HAQ   CAQ  CAU   118.53  3.000
 2MX  CCM   CAQ  CAU   121.71  3.000
 2MX  HAR   CAR  CCM   120.56  3.000
 2MX  CCM   CAR  CAV   121.75  3.000
 2MX  HAR   CAR  CAV   117.67  3.000
 2MX  HAS   CAS  CCN   121.23  3.000
 2MX  CCN   CAS  CAO   121.12  3.000
 2MX  HAS   CAS  CAO   117.66  3.000
 2MX  HAT   CAT  CCN   120.65  3.000
 2MX  HAT   CAT  CAP   118.17  3.000
 2MX  CCN   CAT  CAP   121.18  3.000
 2MX  HAU   CAU  CCO   120.76  3.000
 2MX  HAU   CAU  CAQ   118.05  3.000
 2MX  CCO   CAU  CAQ   121.19  3.000
 2MX  HAV   CAV  CCO   121.27  3.000
 2MX  CCO   CAV  CAR   121.10  3.000
 2MX  HAV   CAV  CAR   117.63  3.000
 2MX  HAX   CAX  CCK   119.54  3.000
 2MX  CCK   CAX  NBO   123.48  3.000
 2MX  HAX   CAX  NBO   116.98  3.000
 2MX  HAYA  CAY  HAY   106.02  3.000
 2MX  HAYA  CAY  CBA   109.27  3.000
 2MX  HAY   CAY  CBA   109.23  3.000
 2MX  CBA   CAY  CAZ   113.37  3.000
 2MX  HAYA  CAY  CAZ   109.34  3.000
 2MX  HAY   CAY  CAZ   109.34  3.000
 2MX  HAZA  CAZ  HAZ   106.11  3.000
 2MX  HAZA  CAZ  CBB   109.39  3.000
 2MX  HAZ   CAZ  CBB   109.34  3.000
 2MX  HAZA  CAZ  CAY   109.47  3.000
 2MX  HAZ   CAZ  CAY   109.47  3.000
 2MX  CBB   CAZ  CAY   112.83  3.000
 2MX  HBAB  CBA  HBAA  106.10  3.000
 2MX  HBAB  CBA  CBC   109.42  3.000
 2MX  HBAA  CBA  CBC   109.47  3.000
 2MX  CBC   CBA  CAY   112.87  3.000
 2MX  HBAB  CBA  CAY   109.32  3.000
 2MX  HBAA  CBA  CAY   109.44  3.000
 2MX  HBBA  CBB  HBB   106.15  3.000
 2MX  HBBA  CBB  CBD   109.46  3.000
 2MX  HBB   CBB  CBD   109.39  3.000
 2MX  HBBA  CBB  CAZ   109.26  3.000
 2MX  HBB   CBB  CAZ   109.26  3.000
 2MX  CBD   CBB  CAZ   113.09  3.000
 2MX  HBCA  CBC  HBC   106.10  3.000
 2MX  HBCA  CBC  CBE   109.43  3.000
 2MX  HBC   CBC  CBE   109.27  3.000
 2MX  CBE   CBC  CBA   113.10  3.000
 2MX  HBCA  CBC  CBA   109.38  3.000
 2MX  HBC   CBC  CBA   109.33  3.000
 2MX  HBDA  CBD  HBD   106.69  3.000
 2MX  HBDA  CBD  CBF   109.49  3.000
 2MX  HBD   CBD  CBF   109.56  3.000
 2MX  HBDA  CBD  CBB   109.57  3.000
 2MX  HBD   CBD  CBB   109.65  3.000
 2MX  CBF   CBD  CBB   111.75  3.000
 2MX  HBEA  CBE  HBE   106.62  3.000
 2MX  HBEA  CBE  CBG   109.30  3.000
 2MX  HBE   CBE  CBG   109.75  3.000
 2MX  HBEA  CBE  CBC   109.74  3.000
 2MX  HBE   CBE  CBC   109.45  3.000
 2MX  CBG   CBE  CBC   111.83  3.000
 2MX  HBFA  CBF  HBF   106.74  3.000
 2MX  HBFA  CBF  NE2   109.88  3.000
 2MX  HBF   CBF  NE2   109.90  3.000
 2MX  HBFA  CBF  CBD   109.69  3.000
 2MX  HBF   CBF  CBD   109.62  3.000
 2MX  NE2   CBF  CBD   110.92  3.000
 2MX  H61   CBG  HBG   106.82  3.000
 2MX  H61   CBG  NBW   110.52  3.000
 2MX  HBG   CBG  NBW   108.41  3.000
 2MX  H61   CBG  CBE   109.78  3.000
 2MX  NBW   CBG  CBE   111.31  3.000
 2MX  HBG   CBG  CBE   109.88  3.000
 2MX  HBIA  CBI  HBI   106.54  3.000
 2MX  HBIA  CBI  CCA   107.36  3.000
 2MX  HBI   CBI  CCA   111.24  3.000
 2MX  HBIA  CBI  CBK   110.20  3.000
 2MX  HBI   CBI  CBK   109.82  3.000
 2MX  CCA   CBI  CBK   111.53  3.000
 2MX  HBKA  CBK  HBK   106.74  3.000
 2MX  HBKA  CBK  CCU   109.35  3.000
 2MX  HBK   CBK  CCU   107.95  3.000
 2MX  CCU   CBK  CBI   113.44  3.000
 2MX  HBKA  CBK  CBI   109.77  3.000
 2MX  HBK   CBK  CBI   109.36  3.000
 2MX  HBMA  CBM  HBM   104.79  3.000
 2MX  HBMA  CBM  NCW   110.54  3.000
 2MX  HBM   CBM  NCW   108.35  3.000
 2MX  HBMA  CBM  CCK   109.64  3.000
 2MX  HBM   CBM  CCK   109.24  3.000
 2MX  NCW   CBM  CCK   113.87  3.000
 2MX  CCQ   NBO  CAX   117.21  3.000
 2MX  CCI   NBQ  CCG   117.66  3.000
 2MX  CCQ   NBS  CCG   115.68  3.000
 2MX  CCS   NBU  CCK   117.57  3.000
 2MX  H62   NBW  CCA   118.28  3.000
 2MX  H62   NBW  CBG   117.46  3.000
 2MX  CCA   NBW  CBG   124.14  3.000
 2MX  HNBY  NBY  CCU   116.31  3.000
 2MX  CCU   NBY  CCE   121.51  3.000
 2MX  HNBY  NBY  CCE   117.13  3.000
 2MX  NBW   CCA  CBI   115.57  3.000
 2MX  NBW   CCA  OAH   122.93  3.000
 2MX  CBI   CCA  OAH   121.50  3.000
 2MX  CCU   CCC  OAN   117.58  3.000
 2MX  CCU   CCC  OAJ   114.87  3.000
 2MX  OAN   CCC  OAJ   127.52  3.000
 2MX  CCL   CCD  OAK   121.24  3.000
 2MX  CCL   CCD  N     116.19  3.000
 2MX  OAK   CCD  N     122.55  3.000
 2MX  CCM   CCE  NBY   116.16  3.000
 2MX  CCM   CCE  OAL   121.37  3.000
 2MX  NBY   CCE  OAL   122.45  3.000
 2MX  NBS   CCG  NBQ   127.39  3.000
 2MX  NBS   CCG  NAD   117.49  3.000
 2MX  NBQ   CCG  NAD   115.11  3.000
 2MX  CCS   CCI  NBQ   120.30  3.000
 2MX  CCS   CCI  NAF   118.99  3.000
 2MX  NBQ   CCI  NAF   120.70  3.000
 2MX  NBU   CCK  CBM   119.30  3.000
 2MX  NBU   CCK  CAX   119.75  3.000
 2MX  CBM   CCK  CAX   120.95  3.000
 2MX  CCD   CCL  CAP   119.22  3.000
 2MX  CCD   CCL  CAO   123.51  3.000
 2MX  CAP   CCL  CAO   117.25  3.000
 2MX  CCE   CCM  CAR   123.37  3.000
 2MX  CCE   CCM  CAQ   119.30  3.000
 2MX  CAR   CCM  CAQ   117.32  3.000
 2MX  CAT   CCN  CAS   116.91  3.000
 2MX  CAS   CCN  N10   122.09  3.000
 2MX  CAT   CCN  N10   120.98  3.000
 2MX  NCW   CCO  CAV   122.22  3.000
 2MX  NCW   CCO  CAU   120.86  3.000
 2MX  CAV   CCO  CAU   116.91  3.000
 2MX  CCS   CCQ  NBS   122.59  3.000
 2MX  CCS   CCQ  NBO   118.83  3.000
 2MX  NBS   CCQ  NBO   118.58  3.000
 2MX  CCQ   CCS  CCI   116.37  3.000
 2MX  CCQ   CCS  NBU   123.15  3.000
 2MX  CCI   CCS  NBU   120.47  3.000
 2MX  HCU   CCU  CCC   108.09  3.000
 2MX  HCU   CCU  NBY   108.18  3.000
 2MX  CCC   CCU  NBY   112.97  3.000
 2MX  HCU   CCU  CBK   108.51  3.000
 2MX  NBY   CCU  CBK   109.33  3.000
 2MX  CCC   CCU  CBK   109.65  3.000
 2MX  CCO   NCW  CBM   120.35  3.000
 2MX  CCO   NCW  CAB   119.33  3.000
 2MX  CBM   NCW  CAB   116.73  3.000
 2MX  HNE2  NE2  CBF   118.11  3.000
 2MX  HNE2  NE2  CD    118.98  3.000
 2MX  CBF   NE2  CD    122.91  3.000
 2MX  HNAA  NAD  HNAD  118.68  3.000
 2MX  HNAA  NAD  CCG   120.17  3.000
 2MX  HNAD  NAD  CCG   120.31  3.000
 2MX  HNAB  NAF  HNAF  119.08  3.000
 2MX  HNAB  NAF  CCI   120.01  3.000
 2MX  HNAF  NAF  CCI   120.89  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 2MX  CONST_01   C4    N3   C2   N1      0.00   0.0  0
 2MX  CONST_02   C7    N8   C8A  N1    180.00   0.0  0
 2MX  CONST_03   N5    C4A  C8A  N1    180.00   0.0  0
 2MX  CONST_04   C4    C4A  C8A  N1      0.00   0.0  0
 2MX  CONST_05   N8    C8A  N1   C2    180.00   0.0  0
 2MX  CONST_06   C4A   C8A  N1   C2      0.00   0.0  0
 2MX  CONST_07   C4A   C4   N3   C2      0.00   0.0  0
 2MX  CONST_08   C8A   N1   C2   N3      0.00   0.0  0
 2MX  CONST_09   N5    C4A  C4   N3    180.00   0.0  0
 2MX  CONST_10   C8A   C4A  C4   N3      0.00   0.0  0
 2MX  CONST_11   C6    N5   C4A  C4    180.00   0.0  0
 2MX  CONST_12   N8    C8A  C4A  C4    180.00   0.0  0
 2MX  CONST_13   N8    C8A  C4A  N5      0.00   0.0  0
 2MX  CONST_14   N8    C7   C6   N5      0.00   0.0  0
 2MX  CONST_15   C8A   C4A  N5   C6      0.00   0.0  0
 2MX  CONST_16   C8A   N8   C7   C6      0.00   0.0  0
 2MX  CONST_17   C4A   N5   C6   C7      0.00   0.0  0
 2MX  CONST_18   C4A   C8A  N8   C7      0.00   0.0  0
 2MX  CONST_19   CAT   CCN  CAS  CAO     0.00   0.0  0
 2MX  CONST_20   CAT   CAP  CCL  CAO     0.00   0.0  0
 2MX  CONST_21   CAS   CAO  CCL  CAP     0.00   0.0  0
 2MX  CONST_22   CAS   CCN  CAT  CAP     0.00   0.0  0
 2MX  CONST_23   CAV   CAR  CCM  CAQ     0.00   0.0  0
 2MX  CONST_24   CAV   CCO  CAU  CAQ     0.00   0.0  0
 2MX  CONST_25   CAU   CCO  CAV  CAR     0.00   0.0  0
 2MX  CONST_26   CAU   CAQ  CCM  CAR     0.00   0.0  0
 2MX  CONST_27   NBS   CCQ  NBO  CAX   180.00   0.0  0
 2MX  CONST_28   CCS   CCQ  NBO  CAX     0.00   0.0  0
 2MX  CONST_29   CCS   NBU  CCK  CAX     0.00   0.0  0
 2MX  CONST_30   NBU   CCK  CAX  NBO     0.00   0.0  0
 2MX  CONST_31   CCG   NBS  CCQ  NBO   180.00   0.0  0
 2MX  CONST_32   CCI   CCS  CCQ  NBO   180.00   0.0  0
 2MX  CONST_33   NBU   CCS  CCQ  NBO     0.00   0.0  0
 2MX  CONST_34   CCQ   NBS  CCG  NBQ     0.00   0.0  0
 2MX  CONST_35   NBU   CCS  CCI  NBQ   180.00   0.0  0
 2MX  CONST_36   CCQ   CCS  CCI  NBQ     0.00   0.0  0
 2MX  CONST_37   CCI   CCS  CCQ  NBS     0.00   0.0  0
 2MX  CONST_38   NBU   CCS  CCQ  NBS   180.00   0.0  0
 2MX  CONST_39   CCI   NBQ  CCG  NBS     0.00   0.0  0
 2MX  CONST_40   CCS   CCI  NBQ  CCG     0.00   0.0  0
 2MX  CONST_41   CCS   CCQ  NBS  CCG     0.00   0.0  0
 2MX  CONST_42   CCK   NBU  CCS  CCI   180.00   0.0  0
 2MX  CONST_43   CCQ   CCS  NBU  CCK     0.00   0.0  0
 2MX  CONST_44   CCQ   NBO  CAX  CCK     0.00   0.0  0
 2MX  CONST_45   CCN   CAT  CAP  CCL     0.00   0.0  0
 2MX  CONST_46   CCN   CAS  CAO  CCL     0.00   0.0  0
 2MX  CONST_47   CCO   CAU  CAQ  CCM     0.00   0.0  0
 2MX  CONST_48   CCO   CAV  CAR  CCM     0.00   0.0  0
 2MX  CONST_49   N4    C4   N3   C2    180.00   0.0  0
 2MX  CONST_50   C8A   N1   C2   N2    180.00   0.0  0
 2MX  CONST_51   C4    N3   C2   N2    180.00   0.0  0
 2MX  CONST_52   N5    C4A  C4   N4      0.00   0.0  0
 2MX  CONST_53   C8A   C4A  C4   N4    180.00   0.0  0
 2MX  CONST_54   C9    C6   C7   N8    180.00   0.0  0
 2MX  CONST_55   C4A   N5   C6   C9    180.00   0.0  0
 2MX  CONST_56   CAP   CAT  CCN  N10   180.00   0.0  0
 2MX  CONST_57   CAO   CAS  CCN  N10   180.00   0.0  0
 2MX  CONST_58   CCI   NBQ  CCG  NAD   180.00   0.0  0
 2MX  CONST_59   CCQ   NBS  CCG  NAD   180.00   0.0  0
 2MX  CONST_60   CCG   NBQ  CCI  NAF   180.00   0.0  0
 2MX  CONST_61   NBU   CCS  CCI  NAF     0.00   0.0  0
 2MX  CONST_62   CCQ   CCS  CCI  NAF   180.00   0.0  0
 2MX  CONST_63   NCW   CCO  CAU  CAQ   180.00   0.0  0
 2MX  CONST_64   NCW   CCO  CAV  CAR   180.00   0.0  0
 2MX  CONST_65   CCD   CCL  CAO  CAS   180.00   0.0  0
 2MX  CONST_66   CCD   CCL  CAP  CAT   180.00   0.0  0
 2MX  CONST_67   CCE   CCM  CAQ  CAU   180.00   0.0  0
 2MX  CONST_68   CCE   CCM  CAR  CAV   180.00   0.0  0
 2MX  CONST_69   CCS   NBU  CCK  CBM   180.00   0.0  0
 2MX  CONST_70   NBO   CAX  CCK  CBM   180.00   0.0  0
 2MX  CONST_71   H7    C7   C6   N5    180.00   0.0  0
 2MX  CONST_72   HAP   CAP  CCL  CAO   180.00   0.0  0
 2MX  CONST_73   HAO   CAO  CCL  CAP   180.00   0.0  0
 2MX  CONST_74   HAR   CAR  CCM  CAQ   180.00   0.0  0
 2MX  CONST_75   HAQ   CAQ  CCM  CAR   180.00   0.0  0
 2MX  CONST_76   HAT   CAT  CCN  CAS   180.00   0.0  0
 2MX  CONST_77   HAS   CAS  CCN  CAT   180.00   0.0  0
 2MX  CONST_78   HAV   CAV  CCO  CAU   180.00   0.0  0
 2MX  CONST_79   HAU   CAU  CCO  CAV   180.00   0.0  0
 2MX  CONST_80   HAX   CAX  CCK  NBU   180.00   0.0  0
 2MX  CONST_81   CAT   CCN  N10  C9    180.00   0.0  0
 2MX  CONST_82   CAS   CCN  N10  C9      0.00   0.0  0
 2MX  CONST_83   CAT   CCN  N10  CAA     0.00   0.0  0
 2MX  CONST_84   CAS   CCN  N10  CAA   180.00   0.0  0
 2MX  CONST_85   CAU   CCO  NCW  CAB     0.00   0.0  0
 2MX  CONST_86   CAV   CCO  NCW  CAB   180.00   0.0  0
 2MX  CONST_87   CBM   NCW  CCO  CAU   180.00   0.0  0
 2MX  CONST_88   CBM   NCW  CCO  CAV     0.00   0.0  0
 2MX  CONST_89   HN2   N2   C2   N1      0.00   0.0  0
 2MX  CONST_90   HN2A  N2   C2   N1    180.00   0.0  0
 2MX  CONST_91   HN4   N4   C4   N3      0.00   0.0  0
 2MX  CONST_92   HN4A  N4   C4   N3    180.00   0.0  0
 2MX  CONST_93   HNAD  NAD  CCG  NBQ     0.00   0.0  0
 2MX  CONST_94   HNAA  NAD  CCG  NBQ   180.00   0.0  0
 2MX  CONST_95   HNAF  NAF  CCI  NBQ     0.00   0.0  0
 2MX  CONST_96   HNAB  NAF  CCI  NBQ   180.00   0.0  0
 2MX  CONST_97   CCL   CCD  N    CA    180.00   0.0  0
 2MX  CONST_98   CCU   NBY  CCE  CCM   180.00   0.0  0
 2MX  CONST_101  OAK   CCD  N    CA      0.00   0.0  0
 2MX  CONST_102  CBF   NE2  CD   CG    180.00   0.0  0
 2MX  CONST_103  CBG   NBW  CCA  OAH     0.00   0.0  0
 2MX  CONST_104  CCU   NBY  CCE  OAL     0.00   0.0  0
 2MX  CONST_105  OE1   CD   NE2  CBF     0.00   0.0  0
 2MX  CONST_106  CBI   CCA  NBW  CBG   180.00   0.0  0
 2MX  CONST_107  HNE2  NE2  CD   CG      0.00   0.0  0
 2MX  CONST_108  H62   NBW  CCA  OAH   180.00   0.0  0
 2MX  Var_01     CAP   CCL  CCD  N    -159.62  30.0  2
 2MX  Var_02     N10   C9   C6   N5     -1.77  30.0  1
 2MX  Var_03     CCN   N10  C9   C6    -74.07  30.0  2
 2MX  Var_04     CAQ   CCM  CCE  OAL    24.98  30.0  2
 2MX  Var_05     NCW   CBM  CCK  CAX  -178.50  30.0  1
 2MX  Var_06     CCO   NCW  CBM  CCK   -75.39  30.0  3
 2MX  Var_07     HAA   CAA  N10  CCN   -63.95  30.0  3
 2MX  Var_08     HAB   CAB  NCW  CCO   -63.24  30.0  3
 2MX  Var_09     CD    CG   CB   CA    178.14  30.0  1
 2MX  Var_10     OE1   CD   CG   CB    -46.27  30.0  2
 2MX  Var_11     CBD   CBF  NE2  CD   -177.91  30.0  2
 2MX  Var_12     CBK   CBI  CCA  OAH   -51.17  30.0  1
 2MX  Var_13     CBD   CBB  CAZ  CAY  -179.68  30.0  3
 2MX  Var_14     CBE   CBC  CBA  CAY  -179.09  30.0  1
 2MX  Var_15     CBC   CBA  CAY  CAZ  -179.97  30.0  1
 2MX  Var_16     CBF   CBD  CBB  CAZ  -179.88  30.0  3
 2MX  Var_17     CBB   CAZ  CAY  CBA  -179.59  30.0  3
 2MX  Var_18     CBG   CBE  CBC  CBA   179.83  30.0  1
 2MX  Var_19     NE2   CBF  CBD  CBB  -178.90  30.0  3
 2MX  Var_20     NBW   CBG  CBE  CBC  -179.42  30.0  3
 2MX  Var_21     CCA   NBW  CBG  CBE   149.25  30.0  1
 2MX  Var_22     CCU   CBK  CBI  CCA   176.67  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2MX  chir_01  CA   C    N    CB   negativ
 2MX  chir_02  CCU  CCC  CBK  NBY  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 2MX  plan-1   N10   0.020
 2MX  plan-1   CAO   0.020
 2MX  plan-1   CAP   0.020
 2MX  plan-1   CAS   0.020
 2MX  plan-1   CAT   0.020
 2MX  plan-1   CCD   0.020
 2MX  plan-1   CCL   0.020
 2MX  plan-1   CCN   0.020
 2MX  plan-1   HAO   0.020
 2MX  plan-1   HAP   0.020
 2MX  plan-1   HAS   0.020
 2MX  plan-1   HAT   0.020
 2MX  plan-2   C4    0.020
 2MX  plan-2   N4    0.020
 2MX  plan-2   HN4   0.020
 2MX  plan-2   HN4A  0.020
 2MX  plan-3   C9    0.020
 2MX  plan-3   N10   0.020
 2MX  plan-3   CAA   0.020
 2MX  plan-3   CCN   0.020
 2MX  plan-4   CAB   0.020
 2MX  plan-4   CBM   0.020
 2MX  plan-4   CCO   0.020
 2MX  plan-4   NCW   0.020
 2MX  plan-5   CCG   0.020
 2MX  plan-5   HNAD  0.020
 2MX  plan-5   HNAA  0.020
 2MX  plan-5   NAD   0.020
 2MX  plan-6   CCI   0.020
 2MX  plan-6   HNAF  0.020
 2MX  plan-6   HNAB  0.020
 2MX  plan-6   NAF   0.020
 2MX  plan-7   CAQ   0.020
 2MX  plan-7   CAR   0.020
 2MX  plan-7   CAU   0.020
 2MX  plan-7   CAV   0.020
 2MX  plan-7   CCE   0.020
 2MX  plan-7   CCM   0.020
 2MX  plan-7   CCO   0.020
 2MX  plan-7   NCW   0.020
 2MX  plan-7   HAQ   0.020
 2MX  plan-7   HAR   0.020
 2MX  plan-7   HAU   0.020
 2MX  plan-7   HAV   0.020
 2MX  plan-8   C     0.020
 2MX  plan-8   OXT   0.020
 2MX  plan-8   CA    0.020
 2MX  plan-8   O     0.020
 2MX  plan-9   CCC   0.020
 2MX  plan-9   CCU   0.020
 2MX  plan-9   OAN   0.020
 2MX  plan-9   OAJ   0.020
 2MX  plan-10  N1    0.020
 2MX  plan-10  C2    0.020
 2MX  plan-10  N2    0.020
 2MX  plan-10  N3    0.020
 2MX  plan-10  C4    0.020
 2MX  plan-10  N4    0.020
 2MX  plan-10  N5    0.020
 2MX  plan-10  C6    0.020
 2MX  plan-10  C7    0.020
 2MX  plan-10  N8    0.020
 2MX  plan-10  C9    0.020
 2MX  plan-10  C4A   0.020
 2MX  plan-10  C8A   0.020
 2MX  plan-10  H7    0.020
 2MX  plan-11  CAX   0.020
 2MX  plan-11  CBM   0.020
 2MX  plan-11  NBO   0.020
 2MX  plan-11  NBQ   0.020
 2MX  plan-11  NBS   0.020
 2MX  plan-11  NBU   0.020
 2MX  plan-11  CCG   0.020
 2MX  plan-11  CCI   0.020
 2MX  plan-11  CCK   0.020
 2MX  plan-11  CCQ   0.020
 2MX  plan-11  CCS   0.020
 2MX  plan-11  NAD   0.020
 2MX  plan-11  NAF   0.020
 2MX  plan-11  HAX   0.020
 2MX  plan-12  CD    0.020
 2MX  plan-12  CG    0.020
 2MX  plan-12  CBF   0.020
 2MX  plan-12  OE1   0.020
 2MX  plan-12  NE2   0.020
 2MX  plan-12  HNE2  0.020
 2MX  plan-13  OAH   0.020
 2MX  plan-13  CBG   0.020
 2MX  plan-13  CBI   0.020
 2MX  plan-13  NBW   0.020
 2MX  plan-13  CCA   0.020
 2MX  plan-13  H62   0.020
 2MX  plan-14  N     0.020
 2MX  plan-14  CA    0.020
 2MX  plan-14  OAK   0.020
 2MX  plan-14  CCD   0.020
 2MX  plan-14  CCL   0.020
 2MX  plan-14  HN    0.020
 2MX  plan-15  OAL   0.020
 2MX  plan-15  NBY   0.020
 2MX  plan-15  CCE   0.020
 2MX  plan-15  CCM   0.020
 2MX  plan-15  CCU   0.020
 2MX  plan-15  HNBY  0.020
 2MX  plan-16  C2    0.020
 2MX  plan-16  N2    0.020
 2MX  plan-16  HN2   0.020
 2MX  plan-16  HN2A  0.020

